From 57b2f605564bcb073d4a3aee2e35cec851cc260e Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 2 Oct 2018 09:45:13 -0600
Subject: [PATCH] Fix bug in Kokkos EAM
---
src/KOKKOS/pair_eam_alloy_kokkos.cpp | 3 +++
src/KOKKOS/pair_eam_fs_kokkos.cpp | 3 +++
src/KOKKOS/pair_eam_kokkos.cpp | 3 +++
3 files changed, 9 insertions(+)
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index 49e1313c26..e198ddb85a 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -165,6 +165,9 @@ void PairEAMAlloyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
}
+ if (need_dup)
+ Kokkos::Experimental::contribute(d_rho, dup_rho);
+
// communicate and sum densities (on the host)
if (newton_pair) {
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index ee0a799826..f5e4445db3 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -165,6 +165,9 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
}
+ if (need_dup)
+ Kokkos::Experimental::contribute(d_rho, dup_rho);
+
// communicate and sum densities (on the host)
if (newton_pair) {
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
index a1431334b4..6ef3d99ac3 100644
--- a/src/KOKKOS/pair_eam_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_kokkos.cpp
@@ -159,6 +159,9 @@ void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
}
+ if (need_dup)
+ Kokkos::Experimental::contribute(d_rho, dup_rho);
+
// communicate and sum densities (on the host)
if (newton_pair) {
--
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